This directory contains:
* A git patch containing modifications to v2.13.690 of the CASINO
quantum Monte Carlo code (https://vallico.net/casinoqmc/). These
modifications allow the user to evaluate the overlap of donor-bound
trion wave functions with donor-atom wave functions. They also
allow the user to plot the absolute value of the Jastrow factor.
* A tarball of a directory holding CASINO input and output files for
bilayer charge-carrier complexes in which the charge carriers
interact with the monolayer Keldysh interaction, with the r* value
being the sum of the r* values of the layers for intralayer
interactions and the sum of the r* values for the layers plus the
interlayer distance for interlayer interactions.
* A tarball of a directory holding CASINO calculations with the
"exact" generalization of the Keldysh interaction to a bilayer
system. See the text of our article for details.
The naming convention for complexes is as follows. An interlayer
donor-bound trion would be "D1_e1_e1_h2," meaning that a positive
donor ion and two electrons are in layer 1 (MoSe2), while a single
hole is in layer 2 (WSe2).
The hierarchy of directory names should be largely self-explanatory.
In our calculations we scale the physical parameters so that the
calculations are performed with dielectric constant epsilon=1. This
can be achieved by dividing lengths in Hartree atomic units by
epsilon, and multiplying calculated energies by 1/epsilon^2.